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Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals
Schmalzl, Karin, Deinzer, Gernot
, Malorny, Michael und Strauch, Dieter
(2005)
Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals.
In:
High Performance Computing in Science and Engineering, Munich 2004.
ISBN 978-3-540-44326-1 (Print) 978-3-540-26657-0 (Online).
Veröffentlichungsdatum dieses Volltextes: 23 Jan 2014 13:54
Buchkapitel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.29400
Zusammenfassung
We compare the results of different ab-initio density-functional methods (Wien97, VASP, ABINIT, PWscf) and approximations for the electronic, structural, and dynamical properties of a variety of single crystals, namely the ionic conductors CaF2, BaF2, ZrO2, and LaF3, and the semiconductors CdS and CdSe. In particular, we have ported the PWscf code to the Hitachi computer. These results are basic ...
We compare the results of different ab-initio density-functional methods (Wien97, VASP, ABINIT, PWscf) and approximations for the electronic, structural, and dynamical properties of a variety of single crystals, namely the ionic conductors CaF2, BaF2, ZrO2, and LaF3, and the semiconductors CdS and CdSe. In particular, we have ported the PWscf code to the Hitachi computer. These results are basic for the more extensive and current calculations of the static and lattice-dynamical properties of these systems as well as of systems like ZrO2−δ and mixed-crystal systems like CdSxSe1−x . We also report preliminary neutron scattering data at various temperatures for the structure of LaF3.
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Details
| Dokumentenart | Buchkapitel | ||||
| ISBN | 978-3-540-44326-1 (Print) 978-3-540-26657-0 (Online) | ||||
| Buchtitel: | High Performance Computing in Science and Engineering, Munich 2004 | ||||
|---|---|---|---|---|---|
| Datum | 2005 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch | ||||
| Identifikationsnummer |
| ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-294005 | ||||
| Dokumenten-ID | 29400 |
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